4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine

C9H17F3N2O — CID 62986698

IUPAC4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine
SMILESCC(N)C(N1CCCOCC1)C(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-7(13)8(9(10,11)12)14-3-2-5-15-6-4-14/h7-8H,2-6,13H2,1H3
InChIKeyJLESALBCMWDMEO-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.99
Rot. Bonds2

About 4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine

4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine (PubChem CID 62986698) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine
PubChem CID62986698
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine
SMILESCC(N)C(N1CCCOCC1)C(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-7(13)8(9(10,11)12)14-3-2-5-15-6-4-14/h7-8H,2-6,13H2,1H3
InChIKeyJLESALBCMWDMEO-UHFFFAOYSA-N
XLogP0.99
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine (CID 62986698) is 4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine is CC(N)C(N1CCCOCC1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine?
The InChIKey is JLESALBCMWDMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c1-7(13)8(9(10,11)12)14-3-2-5-15-6-4-14/h7-8H,2-6,13H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine?
4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine has a molecular weight of 226.24 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1,4-oxazepan-4-yl)butan-2-amine is sourced from PubChem (CID 62986698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).